3-hydroxy-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1,2-oxazole-5-carboxamide

• ChemBase编号: 783271
• 分子式: C13H15N3O5
• 平均质量: 293.2753
• 单一同位素质量: 293.1011706
• SMILES: c1(cc(no1)O)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1onc(c1)O
• InChI: InChI=1S/C13H15N3O5/c1-7-2-9(20-15-7)3-8-5-19-6-10(8)14-13(18)11-4-12(17)16-21-11/h2,4,8,10H,3,5-6H2,1H3,(H,14,18)(H,16,17)/t8-,10+/m1/s1
• InChIKey: VLVPBXDBYXLWCP-SCZZXKLOSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-hydroxy-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1,2-oxazole-5-carboxamide
• 别名: 3-hydroxy-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}isoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 5.4721923
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4678753
• LogD (pH = 7.4): -1.7928457
• Log P: -0.1580673
• 摩尔折射率: 72.4345 cm^3
• 极化性: 26.506245 Å^3
• 极化表面积: 110.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.76
• LOG S: -2.0
• 极化表面积: 110.62 Å^2
• 可自由旋转的化学键: 4